tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C19H32BN3O4S — CID 167720699

IUPACtert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H32BN3O4S/c1-13-14(20-26-18(5,6)19(7,8)27-20)28-15(21-13)22-9-11-23(12-10-22)16(24)25-17(2,3)4/h9-12H2,1-8H3
InChIKeyZWKNTWPSVOOPAW-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 167720699) has the molecular formula C19H32BN3O4S and a molecular weight of 409.36 g/mol. Its IUPAC name is tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID167720699
Molecular FormulaC19H32BN3O4S
Molecular Weight409.36 g/mol
Exact Mass409.22
IUPAC Nametert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H32BN3O4S/c1-13-14(20-26-18(5,6)19(7,8)27-20)28-15(21-13)22-9-11-23(12-10-22)16(24)25-17(2,3)4/h9-12H2,1-8H3
InChIKeyZWKNTWPSVOOPAW-UHFFFAOYSA-N
XLogP2.81
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]azetidine-1-carboxylate
CID 172645264
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 125180362
tert-butyl 4-[4-(2-hydroxyethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10711310
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 4-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carboxylate
CID 164928698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 167720699) is tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is ZWKNTWPSVOOPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BN3O4S/c1-13-14(20-26-18(5,6)19(7,8)27-20)28-15(21-13)22-9-11-23(12-10-22)16(24)25-17(2,3)4/h9-12H2,1-8H3.
What are the key properties of tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 409.36 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167720699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).